FMO DATABASE

FMODB ID: L7J29

Calculation Name: 4BBW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BBW

Chain ID: A

ChEMBL ID:

UniProt ID: Q8AAK9

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	520
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10750143.256742
FMO2-HF: Nuclear repulsion	10544960.553191
FMO2-HF: Total energy	-205182.703551
FMO2-MP2: Total energy	-205777.156904

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:25:THR)

Summations of interaction energy for fragment #1(A:25:THR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-15.348	-9.132	2.52	-2.867	-5.866	-0.01

Interaction energy analysis for fragmet #1(A:25:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.043 / q_NPA : -0.038

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	27	PHE	0	0.013	0.022	3.324	-2.263	-0.255	0.233	-0.880	-1.361	0.003
4	A	28	VAL	0	-0.039	-0.028	5.977	0.372	0.372	0.000	0.000	0.000	0.000
5	A	29	HIS	0	-0.048	-0.034	9.571	0.014	0.014	0.000	0.000	0.000	0.000
6	A	30	GLN	0	0.026	0.014	13.150	0.104	0.104	0.000	0.000	0.000	0.000
7	A	31	THR	0	-0.029	-0.046	16.121	0.008	0.008	0.000	0.000	0.000	0.000
8	A	32	GLN	0	-0.061	-0.055	19.287	-0.056	-0.056	0.000	0.000	0.000	0.000
9	A	33	ILE	0	0.011	0.005	22.207	0.022	0.022	0.000	0.000	0.000	0.000
10	A	34	PRO	0	-0.013	0.007	24.934	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	35	ILE	0	-0.025	-0.017	23.942	0.011	0.011	0.000	0.000	0.000	0.000
12	A	36	LEU	0	-0.003	-0.010	27.873	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	37	ILE	0	-0.016	-0.009	30.332	0.000	0.000	0.000	0.000	0.000	0.000
14	A	38	GLU	-1	-0.784	-0.879	32.587	0.022	0.022	0.000	0.000	0.000	0.000
15	A	39	ARG	1	0.828	0.931	26.625	-0.070	-0.070	0.000	0.000	0.000	0.000
16	A	40	GLN	0	-0.031	-0.014	28.837	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	41	ASP	-1	-0.767	-0.848	24.093	0.062	0.062	0.000	0.000	0.000	0.000
18	A	42	ASN	0	0.035	0.009	24.196	0.022	0.022	0.000	0.000	0.000	0.000
19	A	43	VAL	0	0.013	0.017	18.098	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	44	LEU	0	0.001	0.027	18.666	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	45	PHE	0	0.014	-0.007	13.188	-0.045	-0.045	0.000	0.000	0.000	0.000
22	A	46	TYR	0	-0.009	0.009	12.932	0.055	0.055	0.000	0.000	0.000	0.000
23	A	47	PHE	0	0.026	0.002	8.111	-0.140	-0.140	0.000	0.000	0.000	0.000
24	A	48	ARG	1	0.815	0.913	6.442	-2.155	-2.155	0.000	0.000	0.000	0.000
25	A	49	LEU	0	-0.011	0.000	2.830	-0.251	0.367	0.188	-0.291	-0.515	0.000
26	A	50	ASP	-1	-0.791	-0.883	3.474	1.542	1.822	0.003	-0.076	-0.207	0.000
27	A	51	ALA	0	-0.023	-0.001	5.228	1.065	1.065	0.000	0.000	0.000	0.000
28	A	52	LYS	1	0.855	0.916	4.894	-5.998	-5.998	0.000	0.000	0.000	0.000
29	A	53	GLU	-1	-0.867	-0.936	5.153	1.638	1.706	-0.001	0.000	-0.067	0.000
30	A	54	SER	0	-0.036	-0.008	4.241	0.036	0.155	-0.001	-0.016	-0.102	0.000
31	A	55	ARG	1	0.873	0.925	6.643	-0.637	-0.637	0.000	0.000	0.000	0.000
32	A	56	MET	0	-0.066	-0.024	9.418	0.059	0.059	0.000	0.000	0.000	0.000
33	A	57	MET	0	0.025	0.019	6.631	-0.213	-0.213	0.000	0.000	0.000	0.000
34	A	58	ASP	-1	-0.812	-0.899	9.772	-0.334	-0.334	0.000	0.000	0.000	0.000
35	A	59	GLU	-1	-0.768	-0.882	11.194	-0.437	-0.437	0.000	0.000	0.000	0.000
36	A	60	ILE	0	-0.010	0.009	10.041	-0.162	-0.162	0.000	0.000	0.000	0.000
37	A	61	VAL	0	-0.007	0.012	12.167	0.124	0.124	0.000	0.000	0.000	0.000
38	A	62	LEU	0	-0.004	-0.009	13.814	-0.087	-0.087	0.000	0.000	0.000	0.000
39	A	63	ASP	-1	-0.769	-0.880	16.451	-0.319	-0.319	0.000	0.000	0.000	0.000
40	A	64	PHE	0	0.018	0.011	19.088	0.000	0.000	0.000	0.000	0.000	0.000
41	A	65	GLY	0	0.004	0.003	22.657	0.032	0.032	0.000	0.000	0.000	0.000
42	A	66	LYS	1	0.795	0.881	22.212	0.325	0.325	0.000	0.000	0.000	0.000
43	A	67	SER	0	-0.023	-0.018	25.051	0.015	0.015	0.000	0.000	0.000	0.000
44	A	68	VAL	0	-0.054	-0.017	27.204	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	69	ASN	0	-0.009	-0.030	30.619	0.000	0.000	0.000	0.000	0.000	0.000
46	A	70	LEU	0	0.034	0.023	25.501	0.007	0.007	0.000	0.000	0.000	0.000
47	A	71	SER	0	0.021	0.004	29.352	0.000	0.000	0.000	0.000	0.000	0.000
48	A	72	ASP	-1	-0.752	-0.854	31.454	-0.064	-0.064	0.000	0.000	0.000	0.000
49	A	73	VAL	0	-0.027	-0.013	25.507	0.011	0.011	0.000	0.000	0.000	0.000
50	A	74	GLN	0	0.011	0.018	28.917	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	75	ALA	0	-0.031	-0.035	25.548	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	76	VAL	0	0.014	0.026	19.667	0.005	0.005	0.000	0.000	0.000	0.000
53	A	77	LYS	1	0.811	0.901	20.731	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	78	LEU	0	0.008	0.002	13.386	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	79	TYR	0	0.013	-0.028	16.728	0.007	0.007	0.000	0.000	0.000	0.000
56	A	80	TYR	0	-0.009	-0.016	11.553	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	81	GLY	0	-0.012	-0.009	14.136	-0.047	-0.047	0.000	0.000	0.000	0.000
58	A	82	GLY	0	0.015	-0.001	13.925	-0.049	-0.049	0.000	0.000	0.000	0.000
59	A	83	THR	0	-0.011	-0.023	11.875	0.145	0.145	0.000	0.000	0.000	0.000
60	A	84	GLU	-1	-0.825	-0.914	12.129	1.063	1.063	0.000	0.000	0.000	0.000
61	A	85	ALA	0	-0.005	0.015	14.197	-0.035	-0.035	0.000	0.000	0.000	0.000
62	A	86	LEU	0	0.022	-0.001	14.271	0.096	0.096	0.000	0.000	0.000	0.000
63	A	87	GLN	0	0.012	-0.005	14.839	0.148	0.148	0.000	0.000	0.000	0.000
64	A	88	ASP	-1	-0.790	-0.876	16.052	0.725	0.725	0.000	0.000	0.000	0.000
65	A	89	LYS	1	0.886	0.938	8.673	-2.634	-2.634	0.000	0.000	0.000	0.000
66	A	90	GLY	0	-0.019	-0.011	11.089	0.234	0.234	0.000	0.000	0.000	0.000
67	A	91	LYS	1	0.835	0.897	13.267	-0.797	-0.797	0.000	0.000	0.000	0.000
68	A	92	LYS	1	0.894	0.958	8.327	-1.876	-1.876	0.000	0.000	0.000	0.000
69	A	93	ARG	1	0.891	0.932	11.316	-0.975	-0.975	0.000	0.000	0.000	0.000
70	A	94	PHE	0	0.049	0.010	9.487	0.395	0.395	0.000	0.000	0.000	0.000
71	A	95	ALA	0	0.036	0.025	12.618	-0.067	-0.067	0.000	0.000	0.000	0.000
72	A	96	PRO	0	-0.026	0.002	14.823	0.028	0.028	0.000	0.000	0.000	0.000
73	A	97	VAL	0	-0.030	-0.021	16.862	-0.039	-0.039	0.000	0.000	0.000	0.000
74	A	98	ASP	-1	-0.897	-0.944	19.290	0.314	0.314	0.000	0.000	0.000	0.000
75	A	99	TYR	0	-0.006	-0.013	14.425	0.016	0.016	0.000	0.000	0.000	0.000
76	A	100	ILE	0	0.017	0.011	21.476	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	101	SER	0	-0.013	0.008	24.764	0.002	0.002	0.000	0.000	0.000	0.000
78	A	102	SER	0	0.008	-0.015	27.715	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	103	HIS	0	0.033	0.017	29.702	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	104	ARG	1	0.917	0.956	26.975	-0.219	-0.219	0.000	0.000	0.000	0.000
81	A	105	PRO	0	0.052	0.013	33.050	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	106	GLY	0	-0.002	0.002	36.320	0.003	0.003	0.000	0.000	0.000	0.000
83	A	107	ASN	0	-0.106	-0.050	30.982	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	108	THR	0	0.026	0.012	30.238	0.010	0.010	0.000	0.000	0.000	0.000
85	A	109	LEU	0	0.049	0.024	30.020	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	110	ALA	0	0.014	-0.002	27.773	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	111	ALA	0	-0.005	0.008	23.029	0.015	0.015	0.000	0.000	0.000	0.000
88	A	112	ILE	0	-0.018	-0.010	24.496	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	113	PRO	0	0.036	0.008	23.909	0.027	0.027	0.000	0.000	0.000	0.000
90	A	114	SER	0	-0.029	-0.014	23.809	0.007	0.007	0.000	0.000	0.000	0.000
91	A	115	TYR	0	-0.017	0.003	20.686	0.024	0.024	0.000	0.000	0.000	0.000
92	A	116	SER	0	-0.005	-0.010	19.091	0.027	0.027	0.000	0.000	0.000	0.000
93	A	117	ILE	0	0.030	0.041	18.737	-0.040	-0.040	0.000	0.000	0.000	0.000
94	A	118	LYS	1	0.802	0.892	18.773	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	119	CYS	0	-0.079	-0.036	15.250	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	120	ALA	0	0.036	0.025	17.488	-0.030	-0.030	0.000	0.000	0.000	0.000
97	A	121	GLU	-1	-0.837	-0.914	19.426	0.024	0.024	0.000	0.000	0.000	0.000
98	A	122	ALA	0	0.018	0.015	21.627	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	123	LEU	0	0.025	0.001	23.528	0.002	0.002	0.000	0.000	0.000	0.000
100	A	124	GLN	0	-0.042	-0.016	27.212	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	125	PRO	0	-0.016	0.018	24.164	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	126	SER	0	0.005	-0.005	24.598	0.000	0.000	0.000	0.000	0.000	0.000
103	A	127	ALA	0	0.018	0.008	24.507	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	128	LYS	1	0.858	0.916	18.906	0.425	0.425	0.000	0.000	0.000	0.000
105	A	129	VAL	0	-0.002	0.002	18.217	0.037	0.037	0.000	0.000	0.000	0.000
106	A	130	VAL	0	0.021	-0.004	16.382	-0.058	-0.058	0.000	0.000	0.000	0.000
107	A	131	LEU	0	-0.004	0.005	15.273	0.051	0.051	0.000	0.000	0.000	0.000
108	A	132	LYS	1	0.861	0.908	15.090	0.313	0.313	0.000	0.000	0.000	0.000
109	A	133	SER	0	-0.030	-0.018	13.234	0.027	0.027	0.000	0.000	0.000	0.000
110	A	134	HIS	0	-0.097	-0.070	14.122	0.045	0.045	0.000	0.000	0.000	0.000
111	A	135	TYR	0	0.024	0.019	13.093	0.011	0.011	0.000	0.000	0.000	0.000
112	A	136	LYS	1	0.950	0.964	12.160	-0.182	-0.182	0.000	0.000	0.000	0.000
113	A	137	LEU	0	-0.024	0.002	7.095	0.078	0.078	0.000	0.000	0.000	0.000
114	A	138	PHE	0	0.027	0.011	11.317	-0.100	-0.100	0.000	0.000	0.000	0.000
115	A	139	PRO	0	0.002	0.005	10.689	0.279	0.279	0.000	0.000	0.000	0.000
116	A	140	GLY	0	0.024	-0.002	10.054	-0.096	-0.096	0.000	0.000	0.000	0.000
117	A	141	ILE	0	-0.021	-0.001	7.329	0.491	0.491	0.000	0.000	0.000	0.000
118	A	142	ASN	0	-0.011	0.026	7.765	-0.952	-0.952	0.000	0.000	0.000	0.000
119	A	143	PHE	0	0.002	0.004	8.197	0.356	0.356	0.000	0.000	0.000	0.000
120	A	144	PHE	0	0.021	0.003	9.331	-0.141	-0.141	0.000	0.000	0.000	0.000
121	A	145	TRP	0	-0.021	-0.022	12.235	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	146	ILE	0	0.015	0.021	13.832	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	147	SER	0	-0.034	-0.041	17.065	0.020	0.020	0.000	0.000	0.000	0.000
124	A	148	LEU	0	0.000	-0.003	20.882	-0.032	-0.032	0.000	0.000	0.000	0.000
125	A	149	GLN	0	0.014	0.009	23.581	0.022	0.022	0.000	0.000	0.000	0.000
126	A	150	MET	0	-0.001	0.004	27.086	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	151	LYS	1	0.867	0.939	30.054	0.079	0.079	0.000	0.000	0.000	0.000
128	A	152	PRO	0	0.042	0.035	33.539	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	153	GLU	-1	-0.823	-0.924	36.603	-0.034	-0.034	0.000	0.000	0.000	0.000
130	A	154	THR	0	-0.073	-0.046	31.958	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	155	SER	0	0.036	0.027	35.154	0.009	0.009	0.000	0.000	0.000	0.000
132	A	156	LEU	0	0.043	0.009	34.517	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	157	PHE	0	-0.016	-0.012	34.432	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	158	THR	0	-0.025	-0.024	30.199	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	159	LYS	1	0.802	0.911	28.948	0.108	0.108	0.000	0.000	0.000	0.000
136	A	160	ILE	0	0.032	0.019	23.393	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	161	SER	0	0.046	0.017	22.024	0.001	0.001	0.000	0.000	0.000	0.000
138	A	162	SER	0	-0.014	-0.024	18.513	0.032	0.032	0.000	0.000	0.000	0.000
139	A	163	GLU	-1	-0.783	-0.861	17.176	-0.442	-0.442	0.000	0.000	0.000	0.000
140	A	164	LEU	0	-0.009	-0.009	9.486	0.002	0.002	0.000	0.000	0.000	0.000
141	A	165	GLN	0	-0.068	-0.023	13.504	-0.044	-0.044	0.000	0.000	0.000	0.000
142	A	166	SER	0	-0.099	-0.076	9.905	-0.072	-0.072	0.000	0.000	0.000	0.000
143	A	167	VAL	0	0.053	0.023	6.378	0.193	0.193	0.000	0.000	0.000	0.000
144	A	168	LYS	1	0.787	0.910	7.329	0.500	0.500	0.000	0.000	0.000	0.000
145	A	169	ILE	0	0.018	-0.004	3.495	-0.010	0.234	0.013	-0.050	-0.206	0.000
146	A	170	ASP	-1	-0.786	-0.880	7.495	-0.203	-0.203	0.000	0.000	0.000	0.000
147	A	171	GLY	0	0.038	0.013	10.136	-0.036	-0.036	0.000	0.000	0.000	0.000
148	A	172	LYS	1	0.812	0.914	7.622	0.932	0.932	0.000	0.000	0.000	0.000
149	A	173	GLU	-1	-0.728	-0.852	8.415	-1.141	-1.141	0.000	0.000	0.000	0.000
150	A	174	ALA	0	-0.026	-0.007	2.824	-0.578	-0.246	0.134	-0.098	-0.367	0.000
151	A	175	ILE	0	0.009	0.005	2.326	-0.772	0.197	1.399	-0.533	-1.835	-0.002
152	A	176	CYS	0	-0.010	-0.019	2.691	-4.184	-2.763	0.553	-0.916	-1.057	-0.011
153	A	177	GLU	-1	-0.877	-0.925	5.238	0.316	0.473	-0.001	-0.007	-0.149	0.000
154	A	178	GLU	-1	-0.799	-0.882	7.053	-0.146	-0.146	0.000	0.000	0.000	0.000
155	A	179	ARG	1	0.850	0.909	9.444	0.135	0.135	0.000	0.000	0.000	0.000
156	A	180	SER	0	0.005	0.022	12.376	0.076	0.076	0.000	0.000	0.000	0.000
157	A	181	PRO	0	0.002	-0.006	15.463	-0.085	-0.085	0.000	0.000	0.000	0.000
158	A	182	LYS	1	0.876	0.916	12.027	0.920	0.920	0.000	0.000	0.000	0.000
159	A	183	ASP	-1	-0.911	-0.951	18.148	-0.270	-0.270	0.000	0.000	0.000	0.000
160	A	184	ILE	0	-0.032	-0.016	18.485	0.039	0.039	0.000	0.000	0.000	0.000
161	A	185	ILE	0	-0.015	-0.002	22.117	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	186	HIS	1	0.852	0.926	19.699	0.190	0.190	0.000	0.000	0.000	0.000
163	A	187	ARG	1	0.867	0.923	24.997	0.085	0.085	0.000	0.000	0.000	0.000
164	A	188	MET	0	0.002	0.022	27.312	0.012	0.012	0.000	0.000	0.000	0.000
165	A	189	ALA	0	0.003	0.005	30.907	0.002	0.002	0.000	0.000	0.000	0.000
166	A	190	VAL	0	0.021	0.024	33.112	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	191	GLY	0	0.034	0.012	34.898	0.003	0.003	0.000	0.000	0.000	0.000
168	A	192	VAL	0	-0.059	-0.024	35.473	0.001	0.001	0.000	0.000	0.000	0.000
169	A	193	ARG	1	0.797	0.880	38.188	-0.042	-0.042	0.000	0.000	0.000	0.000
170	A	194	HIS	1	0.767	0.845	33.760	-0.047	-0.047	0.000	0.000	0.000	0.000
171	A	195	ALA	0	0.044	0.036	34.772	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	196	GLY	0	0.000	-0.003	36.657	0.003	0.003	0.000	0.000	0.000	0.000
173	A	197	ASP	-1	-0.818	-0.869	38.813	0.051	0.051	0.000	0.000	0.000	0.000
174	A	198	ASP	-1	-0.886	-0.941	41.224	0.041	0.041	0.000	0.000	0.000	0.000
175	A	199	GLY	0	0.010	0.015	43.493	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	200	SER	0	-0.040	-0.007	42.750	0.004	0.004	0.000	0.000	0.000	0.000
177	A	201	ALA	0	-0.013	-0.007	39.653	0.002	0.002	0.000	0.000	0.000	0.000
178	A	202	SER	0	-0.080	-0.053	38.348	0.007	0.007	0.000	0.000	0.000	0.000
179	A	203	PHE	0	0.038	0.023	38.893	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	204	ARG	1	0.782	0.860	37.779	-0.070	-0.070	0.000	0.000	0.000	0.000
181	A	205	ILE	0	0.020	0.013	39.576	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	206	PRO	0	-0.020	0.005	38.978	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	207	GLY	0	0.066	0.016	42.089	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	208	LEU	0	-0.080	-0.051	41.581	0.000	0.000	0.000	0.000	0.000	0.000
185	A	209	VAL	0	-0.012	-0.007	45.213	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	210	THR	0	0.024	-0.004	47.763	0.001	0.001	0.000	0.000	0.000	0.000
187	A	211	SER	0	-0.046	-0.023	49.864	0.000	0.000	0.000	0.000	0.000	0.000
188	A	212	ASN	0	0.019	-0.009	53.334	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	213	LYS	1	0.780	0.887	54.528	0.003	0.003	0.000	0.000	0.000	0.000
190	A	214	GLY	0	0.036	0.026	50.862	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	215	THR	0	-0.097	-0.069	49.397	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	216	LEU	0	-0.004	0.023	43.810	0.001	0.001	0.000	0.000	0.000	0.000
193	A	217	LEU	0	-0.017	-0.026	47.773	0.002	0.002	0.000	0.000	0.000	0.000
194	A	218	GLY	0	0.050	0.021	44.752	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	219	VAL	0	-0.030	-0.011	45.627	0.002	0.002	0.000	0.000	0.000	0.000
196	A	220	TYR	0	0.035	-0.029	42.926	0.002	0.002	0.000	0.000	0.000	0.000
197	A	221	ASP	-1	-0.755	-0.839	43.582	0.054	0.054	0.000	0.000	0.000	0.000
198	A	222	VAL	0	-0.030	-0.017	43.476	0.002	0.002	0.000	0.000	0.000	0.000
199	A	223	ARG	1	0.725	0.824	41.898	-0.072	-0.072	0.000	0.000	0.000	0.000
200	A	224	TYR	0	-0.016	-0.026	42.941	0.006	0.006	0.000	0.000	0.000	0.000
201	A	225	ASN	0	-0.005	-0.015	43.692	0.004	0.004	0.000	0.000	0.000	0.000
202	A	226	SER	0	-0.038	-0.029	40.486	0.008	0.008	0.000	0.000	0.000	0.000
203	A	227	SER	0	0.044	0.026	36.942	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	228	VAL	0	-0.025	-0.001	40.052	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	229	ASP	-1	-0.746	-0.867	41.954	0.067	0.067	0.000	0.000	0.000	0.000
206	A	230	LEU	0	-0.068	-0.026	43.960	0.001	0.001	0.000	0.000	0.000	0.000
207	A	231	GLN	0	0.009	0.013	47.739	0.000	0.000	0.000	0.000	0.000	0.000
208	A	232	GLU	-1	-0.761	-0.846	45.912	0.082	0.082	0.000	0.000	0.000	0.000
209	A	233	TYR	0	-0.050	-0.021	48.776	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	234	VAL	0	-0.035	-0.021	46.499	0.003	0.003	0.000	0.000	0.000	0.000
211	A	235	ASP	-1	-0.729	-0.813	48.577	0.044	0.044	0.000	0.000	0.000	0.000
212	A	236	VAL	0	0.000	-0.001	48.390	0.002	0.002	0.000	0.000	0.000	0.000
213	A	237	GLY	0	0.035	0.002	47.636	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	238	LEU	0	-0.059	-0.031	47.820	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	239	SER	0	0.029	0.036	44.718	0.002	0.002	0.000	0.000	0.000	0.000
216	A	240	ARG	1	0.793	0.871	46.823	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	241	SER	0	0.018	0.013	45.186	0.000	0.000	0.000	0.000	0.000	0.000
218	A	242	THR	0	0.015	-0.005	47.528	0.000	0.000	0.000	0.000	0.000	0.000
219	A	243	ASP	-1	-0.793	-0.869	44.494	-0.014	-0.014	0.000	0.000	0.000	0.000
220	A	244	GLY	0	0.024	0.016	44.081	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	245	GLY	0	0.019	0.003	42.192	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	246	LYS	1	0.754	0.870	37.243	0.025	0.025	0.000	0.000	0.000	0.000
223	A	247	THR	0	-0.072	-0.068	40.392	0.003	0.003	0.000	0.000	0.000	0.000
224	A	248	TRP	0	-0.009	-0.020	40.910	0.001	0.001	0.000	0.000	0.000	0.000
225	A	249	GLU	-1	-0.799	-0.858	44.856	0.009	0.009	0.000	0.000	0.000	0.000
226	A	250	LYS	1	0.955	0.966	46.958	-0.024	-0.024	0.000	0.000	0.000	0.000
227	A	251	MET	0	0.019	0.041	46.339	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	252	ARG	1	0.764	0.869	48.169	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	253	LEU	0	0.041	0.006	49.706	0.001	0.001	0.000	0.000	0.000	0.000
230	A	254	PRO	0	-0.058	-0.020	51.505	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	255	LEU	0	-0.010	-0.003	53.519	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	256	SER	0	-0.029	-0.037	53.263	0.002	0.002	0.000	0.000	0.000	0.000
233	A	257	PHE	0	0.006	-0.005	55.212	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	258	GLY	0	0.023	0.016	56.039	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	259	GLU	-1	-0.822	-0.923	57.144	0.051	0.051	0.000	0.000	0.000	0.000
236	A	260	TYR	0	-0.012	-0.001	59.868	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	261	ASP	-1	-0.846	-0.930	61.826	0.040	0.040	0.000	0.000	0.000	0.000
238	A	262	GLY	0	0.015	0.027	63.742	0.000	0.000	0.000	0.000	0.000	0.000
239	A	263	LEU	0	-0.050	-0.011	59.159	0.002	0.002	0.000	0.000	0.000	0.000
240	A	264	PRO	0	0.038	0.003	55.969	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	265	ALA	0	0.013	0.009	53.802	0.000	0.000	0.000	0.000	0.000	0.000
242	A	266	ALA	0	-0.032	-0.021	51.361	0.000	0.000	0.000	0.000	0.000	0.000
243	A	267	GLN	0	-0.035	-0.021	52.489	0.001	0.001	0.000	0.000	0.000	0.000
244	A	268	ASN	0	0.001	-0.004	54.511	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	269	GLY	0	0.067	0.062	51.545	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	270	VAL	0	-0.067	-0.045	51.727	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	271	GLY	0	0.015	0.006	48.458	0.000	0.000	0.000	0.000	0.000	0.000
248	A	272	ASP	-1	-0.878	-0.964	45.405	0.045	0.045	0.000	0.000	0.000	0.000
249	A	273	PRO	0	-0.007	0.012	46.236	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	274	SER	0	0.008	-0.002	47.353	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	275	ILE	0	-0.024	-0.011	48.207	0.000	0.000	0.000	0.000	0.000	0.000
252	A	276	LEU	0	-0.019	0.003	50.577	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	277	VAL	0	0.030	-0.003	52.705	0.001	0.001	0.000	0.000	0.000	0.000
254	A	278	ASP	-1	-0.740	-0.829	55.304	0.001	0.001	0.000	0.000	0.000	0.000
255	A	279	THR	0	0.024	0.010	55.813	0.000	0.000	0.000	0.000	0.000	0.000
256	A	280	GLN	0	0.015	0.022	58.555	0.000	0.000	0.000	0.000	0.000	0.000
257	A	281	THR	0	-0.049	-0.046	61.490	0.000	0.000	0.000	0.000	0.000	0.000
258	A	282	ASN	0	-0.024	-0.020	57.088	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	283	THR	0	-0.036	-0.027	58.843	0.001	0.001	0.000	0.000	0.000	0.000
260	A	284	ILE	0	-0.028	0.005	53.774	0.000	0.000	0.000	0.000	0.000	0.000
261	A	285	TRP	0	0.018	-0.004	55.584	0.002	0.002	0.000	0.000	0.000	0.000
262	A	286	VAL	0	-0.007	-0.009	51.380	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	287	VAL	0	-0.006	-0.001	52.785	0.000	0.000	0.000	0.000	0.000	0.000
264	A	288	ALA	0	0.026	0.002	51.807	0.001	0.001	0.000	0.000	0.000	0.000
265	A	289	ALA	0	0.022	0.022	51.312	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	290	TRP	0	-0.043	-0.018	52.616	0.001	0.001	0.000	0.000	0.000	0.000
267	A	291	THR	0	-0.013	-0.004	51.849	0.000	0.000	0.000	0.000	0.000	0.000
268	A	292	HIS	1	0.787	0.886	54.854	-0.042	-0.042	0.000	0.000	0.000	0.000
269	A	293	GLY	0	0.076	0.038	57.717	0.000	0.000	0.000	0.000	0.000	0.000
270	A	294	MET	0	-0.018	-0.016	53.947	0.003	0.003	0.000	0.000	0.000	0.000
271	A	295	GLY	0	-0.001	0.006	53.682	0.003	0.003	0.000	0.000	0.000	0.000
272	A	296	ASN	0	-0.030	-0.037	47.997	0.004	0.004	0.000	0.000	0.000	0.000
273	A	297	GLN	0	-0.011	0.013	48.870	0.006	0.006	0.000	0.000	0.000	0.000
274	A	298	ARG	1	0.845	0.894	44.509	-0.083	-0.083	0.000	0.000	0.000	0.000
275	A	299	ALA	0	0.092	0.031	48.302	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	300	TRP	0	0.027	0.024	47.612	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	301	TRP	0	-0.037	-0.024	45.685	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	302	SER	0	-0.030	-0.016	51.215	0.001	0.001	0.000	0.000	0.000	0.000
279	A	303	SER	0	0.000	-0.003	53.739	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	304	HIS	0	-0.034	-0.034	55.740	0.002	0.002	0.000	0.000	0.000	0.000
281	A	305	PRO	0	-0.013	0.004	58.668	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	306	GLY	0	0.009	0.013	61.579	0.001	0.001	0.000	0.000	0.000	0.000
283	A	307	MET	0	-0.016	0.000	63.338	0.000	0.000	0.000	0.000	0.000	0.000
284	A	308	ASP	-1	-0.786	-0.883	63.758	0.035	0.035	0.000	0.000	0.000	0.000
285	A	309	LEU	0	0.017	-0.001	61.419	0.002	0.002	0.000	0.000	0.000	0.000
286	A	310	TYR	0	-0.086	-0.049	61.176	0.002	0.002	0.000	0.000	0.000	0.000
287	A	311	GLN	0	-0.053	-0.010	62.150	0.001	0.001	0.000	0.000	0.000	0.000
288	A	312	THR	0	-0.041	-0.030	58.820	0.002	0.002	0.000	0.000	0.000	0.000
289	A	313	ALA	0	-0.019	-0.010	54.925	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	314	GLN	0	-0.039	-0.015	56.942	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	315	LEU	0	0.024	0.021	55.676	0.001	0.001	0.000	0.000	0.000	0.000
292	A	316	VAL	0	-0.024	-0.022	56.646	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	317	MET	0	-0.009	0.007	56.372	0.000	0.000	0.000	0.000	0.000	0.000
294	A	318	ALA	0	0.030	0.015	56.767	0.001	0.001	0.000	0.000	0.000	0.000
295	A	319	LYS	1	0.953	0.975	57.586	-0.013	-0.013	0.000	0.000	0.000	0.000
296	A	320	SER	0	-0.015	-0.015	57.133	0.000	0.000	0.000	0.000	0.000	0.000
297	A	321	THR	0	0.062	0.022	59.160	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	322	ASP	-1	-0.809	-0.876	59.533	0.007	0.007	0.000	0.000	0.000	0.000
299	A	323	ASP	-1	-0.749	-0.843	55.236	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	324	GLY	0	0.099	0.052	54.247	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	325	LYS	1	0.772	0.886	54.380	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	326	THR	0	-0.037	-0.024	56.057	0.002	0.002	0.000	0.000	0.000	0.000
303	A	327	TRP	0	0.022	0.002	53.441	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	328	SER	0	-0.041	-0.019	59.103	0.000	0.000	0.000	0.000	0.000	0.000
305	A	329	LYS	1	0.975	0.984	60.413	-0.021	-0.021	0.000	0.000	0.000	0.000
306	A	330	PRO	0	0.059	0.028	59.149	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	331	ILE	0	-0.049	-0.010	60.688	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	332	ASN	0	0.013	0.009	61.179	0.000	0.000	0.000	0.000	0.000	0.000
309	A	333	ILE	0	0.008	-0.003	58.959	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	334	THR	0	0.023	0.004	60.982	0.000	0.000	0.000	0.000	0.000	0.000
311	A	335	GLU	-1	-0.863	-0.950	62.266	0.025	0.025	0.000	0.000	0.000	0.000
312	A	336	GLN	0	-0.065	-0.029	64.227	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	337	VAL	0	-0.064	-0.040	60.204	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	338	LYS	1	0.784	0.896	59.693	-0.034	-0.034	0.000	0.000	0.000	0.000
315	A	339	ASP	-1	-0.766	-0.847	61.754	0.028	0.028	0.000	0.000	0.000	0.000
316	A	340	PRO	0	0.042	0.012	62.159	0.002	0.002	0.000	0.000	0.000	0.000
317	A	341	SER	0	-0.093	-0.074	62.633	0.002	0.002	0.000	0.000	0.000	0.000
318	A	342	TRP	0	0.030	0.000	57.817	0.002	0.002	0.000	0.000	0.000	0.000
319	A	343	TYR	0	0.017	0.024	55.624	0.001	0.001	0.000	0.000	0.000	0.000
320	A	344	PHE	0	0.006	0.014	49.959	0.002	0.002	0.000	0.000	0.000	0.000
321	A	345	LEU	0	-0.006	0.000	55.026	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	346	LEU	0	-0.054	-0.008	49.083	0.000	0.000	0.000	0.000	0.000	0.000
323	A	347	GLN	0	0.067	0.023	49.634	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	348	GLY	0	-0.022	-0.014	48.224	0.003	0.003	0.000	0.000	0.000	0.000
325	A	349	PRO	0	-0.026	-0.003	44.279	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	350	GLY	0	0.034	0.013	44.587	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	351	ARG	1	0.801	0.884	45.306	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	352	GLY	0	0.032	0.016	48.190	0.001	0.001	0.000	0.000	0.000	0.000
329	A	353	ILE	0	-0.066	-0.035	51.047	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	354	THR	0	-0.033	-0.042	53.406	0.003	0.003	0.000	0.000	0.000	0.000
331	A	355	MET	0	-0.031	0.006	56.596	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	356	SER	0	0.043	-0.010	58.140	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	357	ASP	-1	-0.831	-0.867	60.147	0.000	0.000	0.000	0.000	0.000	0.000
334	A	358	GLY	0	0.026	0.012	61.598	0.000	0.000	0.000	0.000	0.000	0.000
335	A	359	THR	0	-0.101	-0.080	60.293	0.002	0.002	0.000	0.000	0.000	0.000
336	A	360	LEU	0	-0.025	0.018	58.333	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	361	VAL	0	0.011	-0.014	54.813	0.001	0.001	0.000	0.000	0.000	0.000
338	A	362	PHE	0	0.033	0.012	51.780	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	363	PRO	0	0.009	0.016	49.086	0.000	0.000	0.000	0.000	0.000	0.000
340	A	364	THR	0	-0.061	-0.039	51.725	0.001	0.001	0.000	0.000	0.000	0.000
341	A	365	GLN	0	0.030	0.016	46.755	0.001	0.001	0.000	0.000	0.000	0.000
342	A	366	PHE	0	0.049	0.019	51.792	0.000	0.000	0.000	0.000	0.000	0.000
343	A	367	ILE	0	-0.022	0.007	50.421	0.001	0.001	0.000	0.000	0.000	0.000
344	A	368	ASP	-1	-0.758	-0.860	53.866	0.038	0.038	0.000	0.000	0.000	0.000
345	A	369	SER	0	0.061	0.017	56.771	0.003	0.003	0.000	0.000	0.000	0.000
346	A	370	THR	0	-0.094	-0.071	56.245	0.001	0.001	0.000	0.000	0.000	0.000
347	A	371	ARG	1	0.822	0.903	51.448	-0.053	-0.053	0.000	0.000	0.000	0.000
348	A	372	VAL	0	-0.020	0.004	51.038	0.003	0.003	0.000	0.000	0.000	0.000
349	A	373	PRO	0	-0.040	-0.015	47.854	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	374	ASN	0	-0.018	-0.021	50.520	0.000	0.000	0.000	0.000	0.000	0.000
351	A	375	ALA	0	0.066	0.042	49.064	0.000	0.000	0.000	0.000	0.000	0.000
352	A	376	GLY	0	0.013	-0.013	51.223	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	377	ILE	0	-0.039	-0.011	52.746	0.000	0.000	0.000	0.000	0.000	0.000
354	A	378	MET	0	-0.013	0.008	55.270	0.000	0.000	0.000	0.000	0.000	0.000
355	A	379	TYR	0	-0.033	-0.040	57.417	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	380	SER	0	0.026	0.006	60.038	0.000	0.000	0.000	0.000	0.000	0.000
357	A	381	LYS	1	0.877	0.922	62.619	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	382	ASP	-1	-0.803	-0.874	65.411	0.009	0.009	0.000	0.000	0.000	0.000
359	A	383	ARG	1	0.840	0.897	62.331	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	384	GLY	0	0.062	0.031	62.510	0.000	0.000	0.000	0.000	0.000	0.000
361	A	385	LYS	1	0.767	0.883	63.346	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	386	THR	0	-0.062	-0.053	66.344	0.001	0.001	0.000	0.000	0.000	0.000
363	A	387	TRP	0	0.042	0.029	58.483	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	388	LYS	1	0.877	0.931	62.351	-0.014	-0.014	0.000	0.000	0.000	0.000
365	A	389	MET	0	0.089	0.063	57.383	0.000	0.000	0.000	0.000	0.000	0.000
366	A	390	HIS	0	-0.036	0.001	60.388	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	391	ASN	0	-0.017	-0.003	59.901	0.003	0.003	0.000	0.000	0.000	0.000
368	A	392	MET	0	-0.021	-0.001	54.732	0.000	0.000	0.000	0.000	0.000	0.000
369	A	393	ALA	0	-0.003	0.004	52.214	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	394	ARG	1	0.778	0.869	46.232	-0.027	-0.027	0.000	0.000	0.000	0.000
371	A	395	THR	0	0.061	0.041	51.416	0.002	0.002	0.000	0.000	0.000	0.000
372	A	396	ASN	0	0.038	0.020	46.485	0.001	0.001	0.000	0.000	0.000	0.000
373	A	397	THR	0	-0.070	-0.040	46.403	0.001	0.001	0.000	0.000	0.000	0.000
374	A	398	THR	0	-0.003	-0.010	44.453	0.001	0.001	0.000	0.000	0.000	0.000
375	A	399	GLU	-1	-0.753	-0.827	41.588	0.053	0.053	0.000	0.000	0.000	0.000
376	A	400	ALA	0	0.024	0.005	44.354	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	401	GLN	0	-0.008	-0.004	43.962	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	402	VAL	0	-0.006	-0.009	46.874	0.000	0.000	0.000	0.000	0.000	0.000
379	A	403	VAL	0	0.006	0.009	47.409	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	404	GLU	-1	-0.743	-0.845	50.513	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	405	THR	0	-0.032	-0.021	49.948	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	406	GLU	-1	-0.792	-0.876	52.985	-0.012	-0.012	0.000	0.000	0.000	0.000
383	A	407	PRO	0	0.011	0.001	56.732	0.002	0.002	0.000	0.000	0.000	0.000
384	A	408	GLY	0	-0.023	-0.003	59.309	0.000	0.000	0.000	0.000	0.000	0.000
385	A	409	VAL	0	-0.079	-0.036	54.734	0.002	0.002	0.000	0.000	0.000	0.000
386	A	410	LEU	0	-0.025	-0.024	54.245	0.000	0.000	0.000	0.000	0.000	0.000
387	A	411	MET	0	0.000	0.010	47.863	0.002	0.002	0.000	0.000	0.000	0.000
388	A	412	LEU	0	-0.014	-0.014	49.308	0.001	0.001	0.000	0.000	0.000	0.000
389	A	413	ASN	0	0.041	0.024	42.159	0.004	0.004	0.000	0.000	0.000	0.000
390	A	414	MET	0	-0.024	-0.023	45.125	0.002	0.002	0.000	0.000	0.000	0.000
391	A	415	ARG	1	0.864	0.942	40.751	-0.063	-0.063	0.000	0.000	0.000	0.000
392	A	416	ASP	-1	-0.770	-0.878	42.148	0.039	0.039	0.000	0.000	0.000	0.000
393	A	417	ASN	0	0.024	-0.017	41.902	0.003	0.003	0.000	0.000	0.000	0.000
394	A	418	ARG	1	0.792	0.886	42.066	-0.034	-0.034	0.000	0.000	0.000	0.000
395	A	419	GLY	0	-0.018	-0.013	38.798	0.002	0.002	0.000	0.000	0.000	0.000
396	A	420	GLY	0	0.018	0.021	35.698	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	421	SER	0	-0.033	-0.045	36.041	-0.005	-0.005	0.000	0.000	0.000	0.000
398	A	422	ARG	1	0.829	0.937	38.570	-0.029	-0.029	0.000	0.000	0.000	0.000
399	A	423	ALA	0	0.028	0.032	41.125	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	424	VAL	0	-0.027	-0.015	44.187	0.000	0.000	0.000	0.000	0.000	0.000
401	A	425	ALA	0	0.004	0.002	46.931	0.000	0.000	0.000	0.000	0.000	0.000
402	A	426	ILE	0	0.037	0.022	50.751	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	427	THR	0	0.008	-0.006	53.640	0.001	0.001	0.000	0.000	0.000	0.000
404	A	428	LYS	1	0.897	0.924	57.200	0.006	0.006	0.000	0.000	0.000	0.000
405	A	429	ASP	-1	-0.777	-0.848	60.224	0.007	0.007	0.000	0.000	0.000	0.000
406	A	430	LEU	0	-0.022	-0.026	59.561	0.001	0.001	0.000	0.000	0.000	0.000
407	A	431	GLY	0	0.072	0.037	58.765	0.002	0.002	0.000	0.000	0.000	0.000
408	A	432	LYS	1	0.795	0.897	59.538	-0.007	-0.007	0.000	0.000	0.000	0.000
409	A	433	THR	0	-0.048	-0.040	60.592	0.001	0.001	0.000	0.000	0.000	0.000
410	A	434	TRP	0	0.035	0.009	53.722	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	435	THR	0	-0.053	-0.021	54.395	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	436	GLU	-1	-0.829	-0.879	48.258	0.016	0.016	0.000	0.000	0.000	0.000
413	A	437	HIS	0	0.029	0.025	47.044	0.000	0.000	0.000	0.000	0.000	0.000
414	A	438	PRO	0	0.033	0.003	47.440	0.002	0.002	0.000	0.000	0.000	0.000
415	A	439	SER	0	0.026	-0.001	43.237	0.002	0.002	0.000	0.000	0.000	0.000
416	A	440	SER	0	-0.060	-0.043	42.839	0.003	0.003	0.000	0.000	0.000	0.000
417	A	441	ARG	1	0.739	0.850	40.856	-0.039	-0.039	0.000	0.000	0.000	0.000
418	A	442	LYS	1	0.827	0.900	39.599	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	443	ALA	0	0.024	0.028	38.473	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	444	LEU	0	-0.014	0.005	36.761	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	445	GLN	0	-0.012	0.009	29.554	0.012	0.012	0.000	0.000	0.000	0.000
422	A	446	GLU	-1	-0.771	-0.906	34.701	0.039	0.039	0.000	0.000	0.000	0.000
423	A	447	PRO	0	-0.038	0.014	31.893	0.003	0.003	0.000	0.000	0.000	0.000
424	A	448	VAL	0	-0.020	-0.027	34.018	0.006	0.006	0.000	0.000	0.000	0.000
425	A	449	CYS	0	-0.072	-0.021	35.868	0.009	0.009	0.000	0.000	0.000	0.000
426	A	450	MET	0	0.063	0.071	37.992	-0.005	-0.005	0.000	0.000	0.000	0.000
427	A	451	ALA	0	-0.016	-0.029	38.108	0.001	0.001	0.000	0.000	0.000	0.000
428	A	452	SER	0	-0.024	0.007	39.352	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	453	LEU	0	-0.012	-0.028	40.764	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	454	ILE	0	-0.021	-0.003	43.391	0.002	0.002	0.000	0.000	0.000	0.000
431	A	455	HIS	0	-0.006	-0.026	45.170	0.000	0.000	0.000	0.000	0.000	0.000
432	A	456	VAL	0	-0.038	-0.017	45.937	0.001	0.001	0.000	0.000	0.000	0.000
433	A	457	GLU	-1	-0.844	-0.917	48.771	-0.019	-0.019	0.000	0.000	0.000	0.000
434	A	458	ALA	0	-0.038	-0.020	50.783	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	459	GLU	-1	-0.892	-0.941	51.825	-0.025	-0.025	0.000	0.000	0.000	0.000
436	A	460	ASP	-1	-0.903	-0.939	51.613	-0.023	-0.023	0.000	0.000	0.000	0.000
437	A	461	ASN	0	-0.047	-0.053	46.941	-0.004	-0.004	0.000	0.000	0.000	0.000
438	A	462	VAL	0	-0.072	-0.049	45.171	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	463	LEU	0	-0.085	-0.045	42.407	-0.005	-0.005	0.000	0.000	0.000	0.000
440	A	464	ASP	-1	-0.912	-0.937	46.769	-0.041	-0.041	0.000	0.000	0.000	0.000
441	A	465	LYS	1	0.906	0.947	46.780	0.049	0.049	0.000	0.000	0.000	0.000
442	A	466	ASP	-1	-0.753	-0.847	48.314	-0.024	-0.024	0.000	0.000	0.000	0.000
443	A	467	ILE	0	-0.069	-0.033	43.483	-0.003	-0.003	0.000	0.000	0.000	0.000
444	A	468	LEU	0	-0.004	0.010	43.858	0.004	0.004	0.000	0.000	0.000	0.000
445	A	469	LEU	0	-0.018	-0.016	39.845	-0.005	-0.005	0.000	0.000	0.000	0.000
446	A	470	PHE	0	0.044	0.008	36.370	0.005	0.005	0.000	0.000	0.000	0.000
447	A	471	SER	0	-0.007	-0.007	35.584	-0.003	-0.003	0.000	0.000	0.000	0.000
448	A	472	ASN	0	0.012	0.005	34.309	0.000	0.000	0.000	0.000	0.000	0.000
449	A	473	PRO	0	0.059	0.036	30.658	-0.006	-0.006	0.000	0.000	0.000	0.000
450	A	474	ASN	0	0.017	0.038	28.634	0.003	0.003	0.000	0.000	0.000	0.000
451	A	475	THR	0	-0.064	-0.030	27.149	-0.005	-0.005	0.000	0.000	0.000	0.000
452	A	476	THR	0	0.050	0.023	29.804	0.001	0.001	0.000	0.000	0.000	0.000
453	A	477	ARG	1	0.912	0.932	28.738	-0.114	-0.114	0.000	0.000	0.000	0.000
454	A	478	GLY	0	0.028	0.031	27.886	0.001	0.001	0.000	0.000	0.000	0.000
455	A	479	ARG	1	0.823	0.892	28.858	-0.104	-0.104	0.000	0.000	0.000	0.000
456	A	480	ASN	0	0.045	0.035	25.200	-0.012	-0.012	0.000	0.000	0.000	0.000
457	A	481	HIS	1	0.886	0.918	21.806	-0.070	-0.070	0.000	0.000	0.000	0.000
458	A	482	ILE	0	0.022	0.041	26.855	-0.009	-0.009	0.000	0.000	0.000	0.000
459	A	483	THR	0	-0.046	-0.052	29.505	-0.015	-0.015	0.000	0.000	0.000	0.000
460	A	484	ILE	0	0.012	0.017	31.561	0.006	0.006	0.000	0.000	0.000	0.000
461	A	485	LYS	1	0.827	0.898	32.348	0.003	0.003	0.000	0.000	0.000	0.000
462	A	486	ALA	0	0.040	0.012	36.127	0.004	0.004	0.000	0.000	0.000	0.000
463	A	487	SER	0	-0.029	-0.008	39.085	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	488	LEU	0	0.011	-0.006	41.890	0.000	0.000	0.000	0.000	0.000	0.000
465	A	489	ASP	-1	-0.803	-0.871	43.874	-0.032	-0.032	0.000	0.000	0.000	0.000
466	A	490	ASP	-1	-0.765	-0.880	46.552	-0.010	-0.010	0.000	0.000	0.000	0.000
467	A	491	GLY	0	0.030	0.007	43.562	0.004	0.004	0.000	0.000	0.000	0.000
468	A	492	LEU	0	-0.093	-0.041	43.493	0.004	0.004	0.000	0.000	0.000	0.000
469	A	493	THR	0	-0.042	-0.048	39.145	0.001	0.001	0.000	0.000	0.000	0.000
470	A	494	TRP	0	-0.039	-0.030	37.238	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	495	LEU	0	0.006	0.005	35.951	0.000	0.000	0.000	0.000	0.000	0.000
472	A	496	PRO	0	0.006	0.001	30.968	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	497	GLU	-1	-0.835	-0.926	31.950	-0.083	-0.083	0.000	0.000	0.000	0.000
474	A	498	HIS	1	0.764	0.892	33.398	0.073	0.073	0.000	0.000	0.000	0.000
475	A	499	GLN	0	0.034	0.017	30.910	0.022	0.022	0.000	0.000	0.000	0.000
476	A	500	LEU	0	0.002	-0.002	29.348	-0.013	-0.013	0.000	0.000	0.000	0.000
477	A	501	MET	0	-0.041	0.001	24.350	0.011	0.011	0.000	0.000	0.000	0.000
478	A	502	LEU	0	-0.047	-0.024	28.280	-0.013	-0.013	0.000	0.000	0.000	0.000
479	A	503	ASP	-1	-0.724	-0.847	26.199	0.072	0.072	0.000	0.000	0.000	0.000
480	A	504	GLU	-1	-0.830	-0.896	19.718	0.016	0.016	0.000	0.000	0.000	0.000
481	A	505	GLY	0	-0.007	0.004	23.194	0.024	0.024	0.000	0.000	0.000	0.000
482	A	506	GLU	-1	-0.839	-0.910	24.135	0.136	0.136	0.000	0.000	0.000	0.000
483	A	507	GLY	0	0.029	0.011	26.434	0.003	0.003	0.000	0.000	0.000	0.000
484	A	508	TRP	0	-0.064	-0.030	30.006	0.005	0.005	0.000	0.000	0.000	0.000
485	A	509	GLY	0	0.015	0.001	33.062	0.000	0.000	0.000	0.000	0.000	0.000
486	A	510	TYR	0	-0.041	-0.061	33.900	-0.005	-0.005	0.000	0.000	0.000	0.000
487	A	511	SER	0	-0.033	-0.042	36.363	0.001	0.001	0.000	0.000	0.000	0.000
488	A	512	CYS	0	-0.010	0.022	38.381	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	513	LEU	0	0.046	0.031	38.404	-0.002	-0.002	0.000	0.000	0.000	0.000
490	A	514	THR	0	0.001	-0.018	42.000	0.002	0.002	0.000	0.000	0.000	0.000
491	A	515	MET	0	0.029	0.044	43.163	-0.005	-0.005	0.000	0.000	0.000	0.000
492	A	516	ILE	0	-0.025	-0.005	41.236	0.003	0.003	0.000	0.000	0.000	0.000
493	A	517	ASP	-1	-0.769	-0.859	45.247	-0.038	-0.038	0.000	0.000	0.000	0.000
494	A	518	ARG	1	0.885	0.934	46.418	0.033	0.033	0.000	0.000	0.000	0.000
495	A	519	GLU	-1	-0.822	-0.886	43.472	-0.061	-0.061	0.000	0.000	0.000	0.000
496	A	520	THR	0	-0.073	-0.061	40.464	-0.008	-0.008	0.000	0.000	0.000	0.000
497	A	521	ILE	0	0.050	0.039	38.085	0.005	0.005	0.000	0.000	0.000	0.000
498	A	522	GLY	0	0.015	0.006	40.042	-0.003	-0.003	0.000	0.000	0.000	0.000
499	A	523	ILE	0	-0.043	-0.021	35.582	0.002	0.002	0.000	0.000	0.000	0.000
500	A	524	LEU	0	0.005	0.010	37.822	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	525	TYR	0	-0.045	-0.062	30.867	0.005	0.005	0.000	0.000	0.000	0.000
502	A	526	GLU	-1	-0.715	-0.823	34.507	0.077	0.077	0.000	0.000	0.000	0.000
503	A	527	SER	0	-0.076	-0.030	30.136	-0.002	-0.002	0.000	0.000	0.000	0.000
504	A	528	SER	0	-0.037	-0.052	25.893	0.008	0.008	0.000	0.000	0.000	0.000
505	A	529	ALA	0	-0.031	-0.001	27.765	0.014	0.014	0.000	0.000	0.000	0.000
506	A	530	ALA	0	0.004	-0.021	28.883	0.004	0.004	0.000	0.000	0.000	0.000
507	A	531	HIS	0	0.009	0.005	32.634	-0.010	-0.010	0.000	0.000	0.000	0.000
508	A	532	MET	0	-0.023	0.014	35.580	-0.005	-0.005	0.000	0.000	0.000	0.000
509	A	533	THR	0	0.013	-0.003	32.083	-0.004	-0.004	0.000	0.000	0.000	0.000
510	A	534	PHE	0	0.003	0.001	35.225	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	535	GLN	0	-0.001	-0.012	30.441	0.004	0.004	0.000	0.000	0.000	0.000
512	A	536	ALA	0	0.045	0.029	36.008	0.003	0.003	0.000	0.000	0.000	0.000
513	A	537	VAL	0	-0.047	-0.027	34.515	-0.008	-0.008	0.000	0.000	0.000	0.000
514	A	538	LYS	1	0.825	0.906	37.030	0.053	0.053	0.000	0.000	0.000	0.000
515	A	539	LEU	0	0.059	0.014	37.999	-0.006	-0.006	0.000	0.000	0.000	0.000
516	A	540	LYS	1	0.891	0.933	39.382	0.062	0.062	0.000	0.000	0.000	0.000
517	A	541	ASP	-1	-0.802	-0.878	33.231	-0.104	-0.104	0.000	0.000	0.000	0.000
518	A	542	LEU	0	-0.001	0.026	34.487	-0.009	-0.009	0.000	0.000	0.000	0.000
519	A	543	ILE	0	0.032	0.012	36.120	-0.002	-0.002	0.000	0.000	0.000	0.000
520	A	544	ARG	1	0.864	0.932	31.670	0.112	0.112	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:THR)